MMsINC Database Search


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MMsINC code: MMs01720463

Type: Tautomer
Formula: C₁₁H₁₆N₄S

SMILES:

S=C(NC1CC1)NCCNc1ncccc1

InChI:

InChI=1/C11H16N4S/c16-11(15-9-4-5-9)14-8-7-13-10-3-1-2-6-12-10/h1-3,6,9H,4-5,7-8H2,(H,12,13)(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.885 kcal/mol

Physical Properties
Molecular Weight: 236.343 g/mol	logS: -2.01727	SlogP: 1.12	Reactive groups: 1

Topological Properties
Globularity: 0.0175183	Sterimol/B1: 2.5516	Sterimol/B2: 2.712	Sterimol/B3: 2.92885
Sterimol/B4: 6.00493	Sterimol/L: 16.9871

Surface and Volume Properties
Accessible surface: 497.193	Positive charged surface: 325.463	Negative charged surface: 171.73	Volume: 236.375
Hydrophobic surface: 308.601	Hydrophilic surface: 188.592

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01720462
ENAMINE-ZINC07014701